1-{[2-cyclopropyl-7-(1H-pyrazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-2-ol

• ChemBase编号: 392620
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(nc2c(c1NCC(O)C)CCN(C(=O)c1n[nH]cc1)CC2)C1CC1
• Canonical SMILES: CC(CNc1nc(nc2c1CCN(CC2)C(=O)c1n[nH]cc1)C1CC1)O
• InChI: InChI=1S/C18H24N6O2/c1-11(25)10-19-17-13-5-8-24(18(26)15-4-7-20-23-15)9-6-14(13)21-16(22-17)12-2-3-12/h4,7,11-12,25H,2-3,5-6,8-10H2,1H3,(H,20,23)(H,19,21,22)
• InChIKey: ZNSOWGQNBXQWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-cyclopropyl-7-(1H-pyrazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-2-ol
• IUPAC传统名: 1-{[2-cyclopropyl-7-(1H-pyrazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-2-ol
• 别名: 1-{[2-cyclopropyl-7-(1H-pyrazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}propan-2-ol

理论计算性质

JChem

• Acid pKa: 10.319473
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0267063
• LogD (pH = 7.4): 1.2185531
• Log P: 1.2221757
• 摩尔折射率: 100.2509 cm^3
• 极化性: 36.46661 Å^3
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.48
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5